4-[(5-cyanopyridin-2-yl)oxy]benzoic acid

• ChemBase ID: 273442
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: N#Cc1cnc(Oc2ccc(C(=O)O)cc2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H8N2O3/c14-7-9-1-6-12(15-8-9)18-11-4-2-10(3-5-11)13(16)17/h1-6,8H,(H,16,17)
• InChIKey: IVUDWMJNAPABOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-cyanopyridin-2-yl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(5-cyanopyridin-2-yl)oxy]benzoic acid
• Synonyms: 4-[(5-cyanopyridin-2-yl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD13480742
• PubChem SID: 164329352
• PubChem CID: 52175860

CALCULATED PROPERTIES

• Acid pKa: 4.266839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1083521
• LogD (pH = 7.4): -0.62288827
• Log P: 2.3639972
• Molar Refractivity: 63.4332 cm^3
• Polarizability: 23.940886 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%